[(E)-[(2S)-2-(methylamino)-3-oxobutylidene]amino]thiourea

C6H12N4OS — CID 135189825

IUPAC[(E)-[(2S)-2-(methylamino)-3-oxobutylidene]amino]thiourea
SMILESCN[C@@H](/C=N/NC(N)=S)C(C)=O
InChIInChI=1S/C6H12N4OS/c1-4(11)5(8-2)3-9-10-6(7)12/h3,5,8H,1-2H3,(H3,7,10,12)/b9-3+/t5-/m0/s1
InChIKeyFTFAMLRIKFWTJH-QKEWHEQXSA-N
MW188.26 g/mol
LogP-1.02
Rot. Bonds4

About [(E)-[(2S)-2-(methylamino)-3-oxobutylidene]amino]thiourea

[(E)-[(2S)-2-(methylamino)-3-oxobutylidene]amino]thiourea (PubChem CID 135189825) has the molecular formula C6H12N4OS and a molecular weight of 188.26 g/mol. Its IUPAC name is [(E)-[(2S)-2-(methylamino)-3-oxobutylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(2S)-2-(methylamino)-3-oxobutylidene]amino]thiourea
PubChem CID135189825
Molecular FormulaC6H12N4OS
Molecular Weight188.26 g/mol
Exact Mass188.07
IUPAC Name[(E)-[(2S)-2-(methylamino)-3-oxobutylidene]amino]thiourea
SMILESCN[C@@H](/C=N/NC(N)=S)C(C)=O
InChIInChI=1S/C6H12N4OS/c1-4(11)5(8-2)3-9-10-6(7)12/h3,5,8H,1-2H3,(H3,7,10,12)/b9-3+/t5-/m0/s1
InChIKeyFTFAMLRIKFWTJH-QKEWHEQXSA-N
XLogP-1.02
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(2S)-2-(methylamino)-3-oxobutylidene]amino]thiourea?
The IUPAC name of [(E)-[(2S)-2-(methylamino)-3-oxobutylidene]amino]thiourea (CID 135189825) is [(E)-[(2S)-2-(methylamino)-3-oxobutylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(2S)-2-(methylamino)-3-oxobutylidene]amino]thiourea?
The canonical SMILES for [(E)-[(2S)-2-(methylamino)-3-oxobutylidene]amino]thiourea is CN[C@@H](/C=N/NC(N)=S)C(C)=O.
What is the InChIKey of [(E)-[(2S)-2-(methylamino)-3-oxobutylidene]amino]thiourea?
The InChIKey is FTFAMLRIKFWTJH-QKEWHEQXSA-N. The full InChI is InChI=1S/C6H12N4OS/c1-4(11)5(8-2)3-9-10-6(7)12/h3,5,8H,1-2H3,(H3,7,10,12)/b9-3+/t5-/m0/s1.
What are the key properties of [(E)-[(2S)-2-(methylamino)-3-oxobutylidene]amino]thiourea?
[(E)-[(2S)-2-(methylamino)-3-oxobutylidene]amino]thiourea has a molecular weight of 188.26 g/mol, XLogP of -1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2S)-2-(methylamino)-3-oxobutylidene]amino]thiourea is sourced from PubChem (CID 135189825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).